Wiley Interdisciplinary Reviews Computational Molecular Science· 2013Q1· Review
<scp>cp2k:</scp> atomistic simulations of condensed matter systems
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- 2013year
Short summary
CP2K is an open-source software tool enabling atomistic simulations of complex systems up to the nanometer scale, utilizing novel algorithms for efficient electronic structure calculations on parallel hardware.
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Key points
- CP2K is an open-source tool for atomistic simulations of complex systems up to the nanometer scale.
- It supports sampling and exploring potential energy surfaces with empirical and first-principles models.
- Novel algorithms provide excellent performance for electronic structure calculations on modern parallel hardware.
- The software has enabled recent scientific applications in atomistic simulation.
AI-generated from the title and abstract; the full text is not read.
Abstract
cp 2 k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp 2 k has enabled in the field of atomistic simulation. WIREs Comput Mol Sci 2014, 4:15–25. doi: 10.1002/wcms.1159 This article is categorized under: Software > Simulation Methods
The authors' abstract, as published at the source. Wiley Interdisciplinary Reviews Computational Molecular Science, 2013 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy